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SCHWED-924: incorporated Antechamber based ff parameter generation
Mostly based on scripts written by Niklaus. The functionality is in functions in a new submodule ost.mol.mm.antechamber. It allows for the execution of Antechamber and the parsing of files generated by it.
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- modules/mol/mm/doc/buildingblock.rst 1 addition, 1 deletionmodules/mol/mm/doc/buildingblock.rst
- modules/mol/mm/doc/forcefield.rst 47 additions, 18 deletionsmodules/mol/mm/doc/forcefield.rst
- modules/mol/mm/doc/integrators.rst 1 addition, 1 deletionmodules/mol/mm/doc/integrators.rst
- modules/mol/mm/doc/interaction.rst 1 addition, 1 deletionmodules/mol/mm/doc/interaction.rst
- modules/mol/mm/doc/molmm.rst 1 addition, 1 deletionmodules/mol/mm/doc/molmm.rst
- modules/mol/mm/doc/observers.rst 1 addition, 1 deletionmodules/mol/mm/doc/observers.rst
- modules/mol/mm/doc/settings.rst 1 addition, 1 deletionmodules/mol/mm/doc/settings.rst
- modules/mol/mm/doc/simulation.rst 1 addition, 1 deletionmodules/mol/mm/doc/simulation.rst
- modules/mol/mm/doc/topology.rst 1 addition, 1 deletionmodules/mol/mm/doc/topology.rst
- modules/mol/mm/pymod/CMakeLists.txt 2 additions, 1 deletionmodules/mol/mm/pymod/CMakeLists.txt
- modules/mol/mm/pymod/__init__.py 21 additions, 1 deletionmodules/mol/mm/pymod/__init__.py
- modules/mol/mm/pymod/antechamber.py 511 additions, 0 deletionsmodules/mol/mm/pymod/antechamber.py
- modules/mol/mm/tests/CMakeLists.txt 1 addition, 0 deletionsmodules/mol/mm/tests/CMakeLists.txt
- modules/mol/mm/tests/TYR/ff_AA.dat 0 additions, 0 deletionsmodules/mol/mm/tests/TYR/ff_AA.dat
- modules/mol/mm/tests/TYR/frcmod 104 additions, 0 deletionsmodules/mol/mm/tests/TYR/frcmod
- modules/mol/mm/tests/TYR/out.mpdb 48 additions, 0 deletionsmodules/mol/mm/tests/TYR/out.mpdb
- modules/mol/mm/tests/test_antechamber.py 101 additions, 0 deletionsmodules/mol/mm/tests/test_antechamber.py
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